N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C25H27FN6O2 — CID 22228069

IUPACN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(N2CCN(CCO)CC2)c(C#N)c1
InChIInChI=1S/C25H27FN6O2/c1-17-24(18(2)32(29-17)22-6-3-20(26)4-7-22)25(34)28-21-5-8-23(19(15-21)16-27)31-11-9-30(10-12-31)13-14-33/h3-8,15,33H,9-14H2,1-2H3,(H,28,34)
InChIKeyVONIRSJKQYMFJG-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.87
Rot. Bonds6

About N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 22228069) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID22228069
Molecular FormulaC25H27FN6O2
Molecular Weight462.53 g/mol
Exact Mass462.22
IUPAC NameN-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(N2CCN(CCO)CC2)c(C#N)c1
InChIInChI=1S/C25H27FN6O2/c1-17-24(18(2)32(29-17)22-6-3-20(26)4-7-22)25(34)28-21-5-8-23(19(15-21)16-27)31-11-9-30(10-12-31)13-14-33/h3-8,15,33H,9-14H2,1-2H3,(H,28,34)
InChIKeyVONIRSJKQYMFJG-UHFFFAOYSA-N
XLogP2.87
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46671077
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
CID 21018347
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 134016397
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 22228001
1-(4-fluorophenyl)-3,5-dimethyl-N-pyridin-4-ylpyrazole-4-carboxamide
CID 25336520
N-[4-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 41266192
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60593095
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 26245553
N-[1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 167866814

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 22228069) is N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(N2CCN(CCO)CC2)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is VONIRSJKQYMFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-17-24(18(2)32(29-17)22-6-3-20(26)4-7-22)25(34)28-21-5-8-23(19(15-21)16-27)31-11-9-30(10-12-31)13-14-33/h3-8,15,33H,9-14H2,1-2H3,(H,28,34).
What are the key properties of N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 22228069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).